2-methyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 761182
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(ncc1)C(C)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)16-19-7-4-14(20-16)11-22-8-5-18(6-9-22)10-15(17(23)24)21(3)12-18/h4,7,13,15H,5-6,8-12H2,1-3H3,(H,23,24)
• InChIKey: HGRYHTJYSZIZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(2-isopropylpyrimidin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-isopropyl-4-pyrimidinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.639902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3882172
• LogD (pH = 7.4): -1.622375
• Log P: -1.0220989
• 摩尔折射率: 93.3341 cm^3
• 极化性: 36.350502 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.88
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4